2,2,2-trifluoroethyl N-[3-(1,3,4-oxadiazol-2-yl)phenyl]carbamate

• ChemBase ID: 263866
• Molecular Formular: C11H8F3N3O3
• Molecular Mass: 287.1947296
• Monoisotopic Mass: 287.05177579
• SMILES: c1(nnco1)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnco1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O3/c12-11(13,14)5-19-10(18)16-8-3-1-2-7(4-8)9-17-15-6-20-9/h1-4,6H,5H2,(H,16,18)
• InChIKey: QBPVYYHIRRTSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(1,3,4-oxadiazol-2-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(1,3,4-oxadiazol-2-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(1,3,4-oxadiazol-2-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD14705586
• PubChem SID: 164319776
• PubChem CID: 47002173

CALCULATED PROPERTIES

• Acid pKa: 12.870638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7915535
• LogD (pH = 7.4): 1.7915522
• Log P: 1.7915535
• Molar Refractivity: 74.0219 cm^3
• Polarizability: 22.711685 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%